2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate

C23H44N2O3 — CID 58782961

IUPAC2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-]
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-17-18-25(22,19-20-26)21-23(27)28/h26H,2-21H2,1H3
InChIKeyWCGFEPMVEIBEJT-UHFFFAOYSA-N
MW396.62 g/mol
LogP3.83
Rot. Bonds19

About 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate

2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate (PubChem CID 58782961) has the molecular formula C23H44N2O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
PubChem CID58782961
Molecular FormulaC23H44N2O3
Molecular Weight396.62 g/mol
Exact Mass396.34
IUPAC Name2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
SMILESCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-]
InChIInChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-17-18-25(22,19-20-26)21-23(27)28/h26H,2-21H2,1H3
InChIKeyWCGFEPMVEIBEJT-UHFFFAOYSA-N
XLogP3.83
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
CID 140922666
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134

Frequently Asked Questions

What is the IUPAC name of 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate (CID 58782961) is 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate is CCCCCCCCCCCCCCCCC1=NCC[N+]1(CCO)CC(=O)[O-].
What is the InChIKey of 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate?
The InChIKey is WCGFEPMVEIBEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-24-17-18-25(22,19-20-26)21-23(27)28/h26H,2-21H2,1H3.
What are the key properties of 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate?
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate has a molecular weight of 396.62 g/mol, XLogP of 3.83, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 58782961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).